7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H31FN6O4S — CID 123492764

About 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123492764) has the molecular formula C25H31FN6O4S and a molecular weight of 530.63 g/mol. Its IUPAC name is 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 123492764
• Molecular Formula: C25H31FN6O4S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.21
• IUPAC Name: 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1cccc(ONC3CCCO3)c1F)cn2C1CC(CN2CCS(=O)(=O)CC2)C1
• InChI: InChI=1S/C25H31FN6O4S/c26-23-18(3-1-4-20(23)36-30-21-5-2-8-35-21)19-14-32(25-22(19)24(27)28-15-29-25)17-11-16(12-17)13-31-6-9-37(33,34)10-7-31/h1,3-4,14-17,21,30H,2,5-13H2,(H2,27,28,29)
• InChIKey: GLPFRHQOPXLKOB-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 123492764) is 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(ONC3CCCO3)c1F)cn2C1CC(CN2CCS(=O)(=O)CC2)C1.

What is the InChIKey of 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GLPFRHQOPXLKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4S/c26-23-18(3-1-4-20(23)36-30-21-5-2-8-35-21)19-14-32(25-22(19)24(27)28-15-29-25)17-11-16(12-17)13-31-6-9-37(33,34)10-7-31/h1,3-4,14-17,21,30H,2,5-13H2,(H2,27,28,29).

What are the key properties of 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 530.63 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[2-fluoro-3-(oxolan-2-ylamino)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123492764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).